1-amino-3,3-dimethylbutan-2-ol

• ChemBase ID: 273751
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: C(C(O)CN)(C)(C)C
• Canonical SMILES: NCC(C(C)(C)C)O
• InChI: InChI=1S/C6H15NO/c1-6(2,3)5(8)4-7/h5,8H,4,7H2,1-3H3
• InChIKey: PROOIQLVYNCTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3,3-dimethylbutan-2-ol
• IUPAC Traditional name: 1-amino-3,3-dimethylbutan-2-ol
• Synonyms: 1-amino-3,3-dimethylbutan-2-ol

Database IDs

• MDL Number: MFCD09260550
• PubChem SID: 164329661
• PubChem CID: 12497732

CALCULATED PROPERTIES

• Acid pKa: 14.376185
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6289113
• LogD (pH = 7.4): -1.7551599
• Log P: 0.3665102
• Molar Refractivity: 34.0236 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.341

Product Information

• Purity: 95%